3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea

C12H22N4O2 — CID 164637281

IUPAC3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea
SMILESCC(C)[C@H](CO)CNC(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C12H22N4O2/c1-9(2)10(8-17)6-15-12(18)16(3)7-11-13-4-5-14-11/h4-5,9-10,17H,6-8H2,1-3H3,(H,13,14)(H,15,18)/t10-/m0/s1
InChIKeyKBMNENOQGYELRX-JTQLQIEISA-N
MW254.33 g/mol
LogP0.82
Rot. Bonds6

About 3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea

3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea (PubChem CID 164637281) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea
PubChem CID164637281
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea
SMILESCC(C)[C@H](CO)CNC(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C12H22N4O2/c1-9(2)10(8-17)6-15-12(18)16(3)7-11-13-4-5-14-11/h4-5,9-10,17H,6-8H2,1-3H3,(H,13,14)(H,15,18)/t10-/m0/s1
InChIKeyKBMNENOQGYELRX-JTQLQIEISA-N
XLogP0.82
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
CID 162662732
1-(2,2-Dimethylpropyl)-1-(3-hydroxypropyl)-3-(3-imidazol-1-ylpropyl)urea
CID 71878374
beta,beta-dimethyl-1H-imidazole-2-ethanol
CID 6455425
1-(3-Hydroxy-2-methylpropyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 86830894
(3S,4S)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxamide
CID 126810492
2-(1H-imidazol-2-yl)propan-1-ol
CID 19766339
actinium;N-[3-hydroxy-5-(1H-imidazol-2-yl)hexan-2-yl]acetamide
CID 20577869
N-[3-hydroxy-5-(1H-imidazol-2-yl)hexan-2-yl]acetamide
CID 20577870
3-(1H-imidazol-2-yl)-2-methylpropan-1-ol
CID 22115924
2-(1H-imidazol-2-yl)butan-1-ol
CID 22229143
4-(1H-imidazol-2-ylmethylamino)butylcarbamic acid
CID 23079160
3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-1-ol
CID 44141690

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea?
The IUPAC name of 3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea (CID 164637281) is 3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea?
The canonical SMILES for 3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea is CC(C)[C@H](CO)CNC(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of 3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea?
The InChIKey is KBMNENOQGYELRX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)10(8-17)6-15-12(18)16(3)7-11-13-4-5-14-11/h4-5,9-10,17H,6-8H2,1-3H3,(H,13,14)(H,15,18)/t10-/m0/s1.
What are the key properties of 3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea?
3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea has a molecular weight of 254.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea is sourced from PubChem (CID 164637281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).